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ChemSpider 2D Image | (2E)-2-[(Aminooxy)methyl]-3-{3-ethoxy-4-hydroxy-5-[(phenylsulfanyl)methyl]phenyl}acrylonitrile | C19H20N2O3S

(2E)-2-[(Aminooxy)methyl]-3-{3-ethoxy-4-hydroxy-5-[(phenylsulfanyl)methyl]phenyl}acrylonitrile

  • Molecular FormulaC19H20N2O3S
  • Average mass356.439 Da
  • Monoisotopic mass356.119476 Da
  • ChemSpider ID5037501

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-2-[(Aminooxy)methyl]-3-{3-ethoxy-4-hydroxy-5-[(phenylsulfanyl)methyl]phenyl}acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-[(Aminooxy)methyl]-3-{3-ethoxy-4-hydroxy-5-[(phenylsulfanyl)methyl]phenyl}acrylonitrile [ACD/IUPAC Name]
(2E)-2-[(Aminooxy)méthyl]-3-{3-éthoxy-4-hydroxy-5-[(phénylsulfanyl)méthyl]phényl}acrylonitrile [French] [ACD/IUPAC Name]
2-Propenenitrile, 2-[(aminooxy)methyl]-3-[3-ethoxy-4-hydroxy-5-[(phenylthio)methyl]phenyl]-, (2E)- [ACD/Index Name]
STO536

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 596.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 314.6±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.69
ACD/KOC (pH 5.5): 1579.14
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 204.82
ACD/KOC (pH 7.4): 1564.86
Polar Surface Area: 114 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 277.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-012  (Modified Grain method)
    Subcooled liquid VP: 8.94E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.729
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.784E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -15.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2607
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0901
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5365
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.19E-007 Pa (8.94E-010 mm Hg)
  Log Koa (Koawin est  ): 18.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.2 
       Octanol/air (Koa) model:  2.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8258 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.339 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.682500 E-17 cm3/molecule-sec
      Half-Life =     1.679 Days (at 7E11 mol/cm3)
      Half-Life =     40.299 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.375E+005
      Log Koc:  5.730 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.837 (BCF = 68.65)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.981E+014  hours   (8.254E+012 days)
    Half-Life from Model Lake : 2.161E+015  hours   (9.004E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.1e-008        2.51         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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